(3S)-3-piperazin-1-yl-3-(2,4,6-trimethoxyphenyl)propanenitrile;dihydrochloride

C16H25Cl2N3O3 — CID 171305888

IUPAC(3S)-3-piperazin-1-yl-3-(2,4,6-trimethoxyphenyl)propanenitrile;dihydrochloride
SMILESCOc1cc(OC)c([C@H](CC#N)N2CCNCC2)c(OC)c1.Cl.Cl
InChIInChI=1S/C16H23N3O3.2ClH/c1-20-12-10-14(21-2)16(15(11-12)22-3)13(4-5-17)19-8-6-18-7-9-19;;/h10-11,13,18H,4,6-9H2,1-3H3;2*1H/t13-;;/m0../s1
InChIKeyVGARGSBFYFCHHR-GXKRWWSZSA-N
MW378.30 g/mol
LogP2.42
Rot. Bonds6

About (3S)-3-piperazin-1-yl-3-(2,4,6-trimethoxyphenyl)propanenitrile;dihydrochloride

(3S)-3-piperazin-1-yl-3-(2,4,6-trimethoxyphenyl)propanenitrile;dihydrochloride (PubChem CID 171305888) has the molecular formula C16H25Cl2N3O3 and a molecular weight of 378.30 g/mol. Its IUPAC name is (3S)-3-piperazin-1-yl-3-(2,4,6-trimethoxyphenyl)propanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-piperazin-1-yl-3-(2,4,6-trimethoxyphenyl)propanenitrile;dihydrochloride
PubChem CID171305888
Molecular FormulaC16H25Cl2N3O3
Molecular Weight378.30 g/mol
Exact Mass377.13
IUPAC Name(3S)-3-piperazin-1-yl-3-(2,4,6-trimethoxyphenyl)propanenitrile;dihydrochloride
SMILESCOc1cc(OC)c([C@H](CC#N)N2CCNCC2)c(OC)c1.Cl.Cl
InChIInChI=1S/C16H23N3O3.2ClH/c1-20-12-10-14(21-2)16(15(11-12)22-3)13(4-5-17)19-8-6-18-7-9-19;;/h10-11,13,18H,4,6-9H2,1-3H3;2*1H/t13-;;/m0../s1
InChIKeyVGARGSBFYFCHHR-GXKRWWSZSA-N
XLogP2.42
TPSA66.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305894
(3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305828
(3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305890
(3S)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305853
(3R)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306598
1-[(1S)-2-cyclopropyl-1-(2,4,6-trimethoxyphenyl)ethyl]piperazine
CID 171274739
(3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306856
(3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306532
3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171278900
(3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306796
(3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306832
(3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171306560

Frequently Asked Questions

What is the IUPAC name of (3S)-3-piperazin-1-yl-3-(2,4,6-trimethoxyphenyl)propanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-piperazin-1-yl-3-(2,4,6-trimethoxyphenyl)propanenitrile;dihydrochloride (CID 171305888) is (3S)-3-piperazin-1-yl-3-(2,4,6-trimethoxyphenyl)propanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-piperazin-1-yl-3-(2,4,6-trimethoxyphenyl)propanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-piperazin-1-yl-3-(2,4,6-trimethoxyphenyl)propanenitrile;dihydrochloride is COc1cc(OC)c([C@H](CC#N)N2CCNCC2)c(OC)c1.Cl.Cl.
What is the InChIKey of (3S)-3-piperazin-1-yl-3-(2,4,6-trimethoxyphenyl)propanenitrile;dihydrochloride?
The InChIKey is VGARGSBFYFCHHR-GXKRWWSZSA-N. The full InChI is InChI=1S/C16H23N3O3.2ClH/c1-20-12-10-14(21-2)16(15(11-12)22-3)13(4-5-17)19-8-6-18-7-9-19;;/h10-11,13,18H,4,6-9H2,1-3H3;2*1H/t13-;;/m0../s1.
What are the key properties of (3S)-3-piperazin-1-yl-3-(2,4,6-trimethoxyphenyl)propanenitrile;dihydrochloride?
(3S)-3-piperazin-1-yl-3-(2,4,6-trimethoxyphenyl)propanenitrile;dihydrochloride has a molecular weight of 378.30 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-piperazin-1-yl-3-(2,4,6-trimethoxyphenyl)propanenitrile;dihydrochloride is sourced from PubChem (CID 171305888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).